CID 40122

2-phenyl-3-carbethoxy-4-dimethylaminomethyl-5-hydroxybenzofuran hydrochloride

Structural Information

Molecular Formula
C20H21NO4
SMILES
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)C3=CC=CC=C3
InChI
InChI=1S/C20H21NO4/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13/h5-11,22H,4,12H2,1-3H3
InChIKey
JXUHSUSCLWIKEW-UHFFFAOYSA-N
Compound name
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

15
Patents

339.14706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.154336 180.9
[M+Na]+ 362.136278 189.2
[M-H]- 338.139784 190.1
[M+NH4]+ 357.180883 195.9
[M+K]+ 378.110218 187.3
[M+H-H2O]+ 322.144320 173.2
[M+HCOO]- 384.145261 204.2
[M+CH3COO]- 398.160911 215.6
[M+Na-2H]- 360.121726 183.1
[M]+ 339.14651142 188.2
[M]- 339.14760858 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe